Molecular dynamics

    flowchart
    AA["Associated Authors (7)"]
    C[Molecular dynamics]
    BC["Broader Concepts (2)"]
    NC["Narrower Concepts (22)"]
    C== skos:broader ==>BC
    NC== skos:broader ==>C
    AA== dcterms:relation ==>C
    click BC "#broader-concepts"
    click NC "#narrower-concepts"
    click AA "#associated-authors"

    NI["add incoming edge"]
    NO["add outgoing edge"]
    NI-- ? -->C
    C-- ? -->NO
    click NI "#add-incoming-edge"
    click NO "#add-outgoing-edge"
    style NI stroke-width:2px,stroke-dasharray: 5 5
    style NO stroke-width:2px,stroke-dasharray: 5 5

Wikidata

https://www.wikidata.org/wiki/Q901663

OpenAlex ID

https://openalex.org/C59593255 (API record)

OpenAlex Description

method of computer simulation of molecular interaction

OpenAlex Level [?]

2

Broader Concepts

• Computational chemistry
• Quantum mechanics

Narrower Concepts

• Cluster size
• Conformational ensembles
• Embedded atom model
• Ewald summation
• Free energy perturbation
• Interatomic potential
• Lennard-Jones potential
• Macromolecular docking
• Mean squared displacement
• Metadynamics
• Molecular mechanics
• Particle dynamics
• Potential of mean force
• Protein dynamics
• QM/MM
• Radial distribution function
• Surface hopping
• Thermodynamic integration
• Umbrella sampling
• Verlet integration
• Virtual screening
• Water model

Associated Authors

• Aleksandra Pachalieva
• Anatoly B. Belonoshko
• Andrés Jaramillo-Botero
• Felipe González‐Cataldo
• Filip Simeski
• Ian C. Bourg
• Masashige Shiga

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